| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C=CC3=CC=CC213 |
| Molar mass | 157.08915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59249 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.208851 |
| InChI | InChI=1/C11H17N/c1-2-8-3-4-10-11(8,5-1)9-6-12(10)7-9/h8-10H,1-7H2/t8-,10-,11-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -477.053165 |
| Input SMILES | C1C2CN1C1C=CC3=CC=CC213 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C11H17N/c1-2-8-3-4-10-11(8,5-1)9-6-12(10)7-9/h8-10H,1-7H2/t8-,10-,11-/m0/s1 |
| Total Energy | -477.045922 |
| Entropy | 1.351166D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -477.044978 |
| Standard InChI Key | InChIKey=FPDNKAWBUCTIBX-LSJOCFKGSA-N |
| Final Isomeric SMILES | C1C[C@H]2CC[C@@H]3N4CC(C4)[C@]23C1 |
| SMILES | C1C[C@@H]2[C@@]3(C1)[C@@H]1C[N@]([C@H]3CC2)C1 |
| Gibbs energy | -477.085263 |
| Thermal correction to Energy | 0.216094 |
| Thermal correction to Enthalpy | 0.217038 |
| Thermal correction to Gibbs energy | 0.176753 |
